Bromine in PDB 8aap: Crystal Structure of the Pdz Tandem of Syntenin in Complex with Compound Synti

The structure of Crystal Structure of the Pdz Tandem of Syntenin in Complex with Compound Synti, PDB code: 8aap was solved by M.Feracci, K.Barral, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.85 / 2.17
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	29.433, 56.822, 56.933, 109.67, 104.39, 101.55
R / Rfree (%)	20.4 / 25.6

The structure of Crystal Structure of the Pdz Tandem of Syntenin in Complex with Compound Synti also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of the Pdz Tandem of Syntenin in Complex with Compound Synti (pdb code 8aap). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the Pdz Tandem of Syntenin in Complex with Compound Synti, PDB code: 8aap:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the Pdz Tandem of Syntenin in Complex with Compound Synti


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Pdz Tandem of Syntenin in Complex with Compound Synti within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:64.7 occ:0.70 BR A:LLV301 0.0 64.7 0.7 C20 A:LLV301 1.9 60.4 0.7 C19 A:LLV301 2.8 58.2 0.7 C21 A:LLV301 2.8 58.7 0.7 N A:SER252 3.4 49.9 1.0 CA A:SER252 3.5 50.3 1.0 C A:ASP251 3.5 49.8 1.0 CB A:ASP251 3.6 51.4 1.0 O A:ASP251 3.8 48.9 1.0 CB A:SER252 3.9 52.7 1.0 C18 A:LLV301 4.1 56.5 0.7 C22 A:LLV301 4.1 57.3 0.7 CA A:ASP251 4.2 50.4 1.0 O A:HOH433 4.4 43.8 1.0 O A:HOH405 4.6 44.3 1.0 C23 A:LLV301 4.6 56.2 0.7 CB A:ALA255 4.7 44.8 1.0 C A:SER252 4.9 49.6 1.0 CG A:ASP251 4.9 55.2 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the Pdz Tandem of Syntenin in Complex with Compound Synti


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Pdz Tandem of Syntenin in Complex with Compound Synti within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:68.2 occ:0.87 BR B:LLV301 0.0 68.2 0.9 C20 B:LLV301 1.9 62.1 0.9 C19 B:LLV301 2.8 58.9 0.9 C21 B:LLV301 2.8 59.5 0.9 N B:SER252 3.4 47.4 1.0 CA B:SER252 3.5 47.6 1.0 C B:ASP251 3.6 48.0 1.0 CB B:ASP251 3.8 48.8 1.0 CB B:SER252 3.8 49.4 1.0 O B:ASP251 3.9 48.3 1.0 C18 B:LLV301 4.1 56.6 0.9 C22 B:LLV301 4.1 57.4 0.9 O B:HOH421 4.1 40.6 1.0 CA B:ASP251 4.3 47.7 1.0 C23 B:LLV301 4.6 56.2 0.9 CB B:ALA255 4.8 45.5 1.0 C B:SER252 4.9 46.9 1.0 OG B:SER252 4.9 54.4 1.0

L.Hoffer, M.Garcia, R.Leblanc, M.Feracci, S.Betzi, K.Ben Yaala, A.M.Daulat, P.Zimmermann, P.Roche, K.Barral, X.Morelli. Discovery of A Pdz Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach. J.Med.Chem. V. 66 4633 2023.
ISSN: ISSN 0022-2623
PubMed: 36939673
DOI: 10.1021/ACS.JMEDCHEM.2C01569